Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 201-607-5 | CAS number: 85-44-9
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR calculation: detailed information see "any other information on materials and methods" and "any other information on results"
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- Calculated with BCF Program BCFBAF v.3.01 included in the Estimation Programs Interface (EPI)-Suite. The estimation methodology is based on the chemical structure of an organic compound and its log octanol-water partition coefficient (log Kow). Depending on chemical structure, structural correction factors are applied.
- GLP compliance:
- no
- Radiolabelling:
- no
- Test organisms (species):
- other: none, estimated by calculation
- Details on estimation of bioconcentration:
- Input for prediction:
The SMILES notation was entered in the initial data entry screen. An experimental determined log Kow value was provided prior to estimation.
Predicted value:
Phthalic anhydride is non-ionic. The Equation used to make the BCF estimate is
log BCF= 0.6598 log Kow – 0.333 + Σ correction factors. - Type:
- BCF
- Value:
- 5.28 L/kg
- Basis:
- other: calculation
- Executive summary:
The bioaccumulation factor of phthalic anhydride was estimated to be 5.28 L/kg wwt (Heilkenbrinker, 2017) using the BCFBAF model included in the EPI-Suite Programm concluding that the substance has a low potential to bioaccumulate in biota. Within the scope of the Persistency-Bioaccumulation-Toxicity (PBT)-Assessment, the substance does not fulfil the B-criterion.
Phthalic anhydride falls within the applicability domain described above and, therefore, the predicted value can be considered reliable.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Remarks:
- Estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR calculation: detailed information see "any other information on materials and methods" and "any other information on results"
- Reason / purpose for cross-reference:
- read-across: supporting information
- Guideline:
- other: REACH guidance on QSARs R.6, 2008
- Principles of method if other than guideline:
- Calculated with BCF Program BCFBAF v.3.01 included in the Estimation Programs Interface (EPI)-Suite. The estimation methodology is based on the chemical structure of an organic compound and its log octanol-water partition coefficient (log Kow). Depending on chemical structure, structural correction factors are applied.
- GLP compliance:
- no
- Radiolabelling:
- no
- Test organisms (species):
- other: none, estimated by calculation
- Type:
- BCF
- Value:
- 3.16 L/kg
- Basis:
- other: calculated
- Executive summary:
Phthalic anhydride hydrolyzes in contact with water within seconds (t1/2=30.5 seconds) forming phthalic acid. Therefore, the bioaccuulation of the hydrolysis product phthalic acid is also calculated for assessment. The bioaccumulation factor of phthalic acid was estimated to be 3.16 (Heilkenbrinker, 2017) using the BCFBAF model included in the EPI-Suite Programm concluding that the substance has a low potential to bioaccumulate in biota. Within the scope of the Persistency-Bioaccumulation-Toxicity (PBT)-Assessment, the substance does not fulfil the B-criterion.
Phthalic acid falls within the applicability domain described above and, therefore, the predicted value can be considered reliable.
Referenceopen allclose all
The calculated value reflects the properties of the unhydrolyzed molecule without taking into account the sensitivity of phthalic anhydride towards hydrolysis.
Validity of model:
-Defined endpoint: bioconcentration of a substance in biota.
-Unambiguous algorithm:linear regression QSAR. Because of the deviation from rectilinearity, different models were developed for different log Kow ranges. Metals (tin and mercury), long chain alkyls and aromatic azo compounds are specially treated.
-Applicability domain:the model is applicable to ionic as well as non-ionic compounds. It is applicable to substances with a logKow in the following range: -6.50 to 7.86(ionic compounds) and -1.37 to 11.26 (non-ionic compounds). Applicable to substances with a molecular weight in the following range: 102.13 to 991.80 g/mole (ionic substances) and 68.08 and 959.17 g/mole (non-ionic compounds). ). Model predictions may be highly uncertain for chemicals that have estimated logKow values > 9. The model is not recommended at this time for chemicals that appreciably ionize, for pigments and dyes, or for perfluorinated substances.
-Statistical characteristics:
number in dataset = 527
correlation coef (r2) = 0.833
standard deviation = 0.502
-Mechanistic interpretation:The BCF is an inherent property used to describe the accumulation of a substance dissolved in water by an aquatic organism based on the lipophilicity of the compound.
Adequacy of prediction: Phthalic anhydride falls within the applicability domain described above and, therefore, the predicted value can be considered reliable taking into account that the standard deviation error of prediction of the external test set is 0.59 (logBCF). Considering that error, the predicted value is not above or close to the criterion to consider phthalic anhydride as potential bioaccumulative.
Validity of model:
-Defined endpoint:bioconcentration of a substance in biota
-Unambiguous algorithm:linear regression QSAR. Because of the deviation from rectilinearity, different models were developed for different log Kow ranges. Metals (tin and mercury), long chain alkyls and aromatic azo compounds are specially treated.
-Applicability domain:the model is applicable to ionic as well as non-ionic compounds. It is applicable to substances with a logKow in the following range: -6.50 to 7.86(ionic compounds) and -1.37 to 11.26 (non-ionic compounds). Applicable to substances with a molecular weight in the following range: 102.13 to 991.80 g/mole (ionic substances) and 68.08 and 959.17 g/mole (non-ionic compounds). ). Model predictions may be highly uncertain for chemicals that have estimated logKow values > 9. The model is not recommended at this time for chemicals that appreciably ionize, for pigments and dyes, or for perfluorinated substances.
-Statistical characteristics:
number in dataset = 527
correlation coef (r2) = 0.833
standard deviation = 0.502
-Mechanistic interpretation:The BCF is an inherent property used to describe the accumulation of a substance dissolved in water by an aquatic organism based on the lipophilicity of the compound.
Adequacy of prediction: Phthalic acid falls within the applicability domain described above and, therefore, the predicted value can be considered reliable taking into account that the standard deviation error of prediction of the external test set is 0.59 (logBCF).
Description of key information
Calculated BCF values of 5.28 for phthalic anhydride and 3.16 for the hydrolysis product phthalic acid indicate no significant potential for bioaccumulation of both substances in aquatic organisms (Heilkenbrinker, 2017).
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.16 L/kg ww
Additional information
There is no measured data available on aquatic bioaccumulation neither for phthalic anhydride nor for phthalic acid. According to REACH Annex XI, alternative approach should be considered before a new vertebrate test is conducted. Therefore,assessing the bioaccumulation potential in aquatic organisms, a BCF has been calculated with the BCF Program (v 3.01) taking the octanol-water partition coefficient in account. Using the log Kow of 1.6 for phthalic anhydride, the calculated BCF is 5.28 (Heilkenbrinker, 2017a). As any decomposition (e.g. hydrolysis, photolysis) is not taken into account by the program, the BCF for phthalic anhydride is only of theoretical intrest. For the hydrolysis product phthalic acid, a default log BCF value of 0.5, resulting in a BCF of 3.16, is applied, as phthalic acid is identified as an ionic compound by the program (Heilkenbrinker, 2017b). As in general ionised organic substances do not readily diffuse across respiratory surfaces and phthalic acid is significantly deprotonated at physiological conditions (pH 3-9), it is expected that the substance has no significant potential for bioaccumulation in aquatic organisms.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
